Geometry & MOs

Info

ID:	28137
PubChem CID:	825798
Reduced:	BrO2C13H13 (1)
Stoich.:	AB2C13D13 (1)
Weight, g/mol:	194.013457
ΔH_f, kcal/mol:	-26.46
Dipole, Da:	2.22
IP(EA), eV:	-9.73(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(4-chlorophenyl)prop-2-ynoate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C#CC1=CC=C(C=C1)Br

DOS

IR

Vibrations